Information card for entry 4512025

Structure parameters

• Common name: Isoniazid-Caffeic acid
• Chemical name: Isonicotinohydrazide-3-(3,4-Dihydroxyphenyl)-2-propenoic acid
• Formula: C15 H15 N3 O5
• Calculated formula: C15 H15 N3 O5
• SMILES: Oc1cc(ccc1O)/C=C/C(=O)O.O=C(NN)c1ccncc1
• Title of publication: Cocrystals of the Tuberculosis Drug Isoniazid: Polymorphism, Isostructurality, and Stability
• Authors of publication: Swapna, Battini; Maddileti, D.; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5991
• a: 7.4051 ± 0.0016 Å
• b: 9.733 ± 0.002 Å
• c: 10.384 ± 0.002 Å
• α: 74.183 ± 0.003°
• β: 84.064 ± 0.004°
• γ: 78.944 ± 0.003°
• Cell volume: 705.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No